3-(2,6-dimethyl-4-oxo-1,4-dihydropyrimidin-5-yl)propanoic acid

• ChemBase编号: 31644
• 分子式: C9H12N2O3
• 平均质量: 196.20318
• 单一同位素质量: 196.08479225
• SMILES: c1(c(=O)nc([nH]c1C)C)CCC(=O)O
• Canonical SMILES: Cc1c(CCC(=O)O)c(=O)nc([nH]1)C
• InChI: InChI=1S/C9H12N2O3/c1-5-7(3-4-8(12)13)9(14)11-6(2)10-5/h3-4H2,1-2H3,(H,12,13)(H,10,11,14)
• InChIKey: LEQWIISCIONADN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,6-dimethyl-4-oxo-1,4-dihydropyrimidin-5-yl)propanoic acid
• IUPAC传统名: 3-(2,4-dimethyl-6-oxo-3H-pyrimidin-5-yl)propanoic acid
• 别名: 3-(2,6-Dimethyl-4-oxo-1,4-dihydro-pyrimidin-5-yl)-propionic acid; 3-(2,6-dimethyl-4-oxo-1,4-dihydropyrimidin-5-yl)propanoic acid

登记号

• MDL号: MFCD07838413
• PubChem SID: 160994951
• PubChem CID: 7063914

理论计算性质

• Acid pKa: 4.3173857
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8921432
• LogD (pH = 7.4): -3.6549582
• Log P: -0.68356854
• 摩尔折射率: 50.1933 cm^3
• 极化性: 18.866688 Å^3
• 极化表面积: 78.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -0.06

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%